5-[[(1S,2S,3R,4R)-3-(4-oxobutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoic acid

C16H26O4S — CID 18599967

IUPAC5-[[(1S,2S,3R,4R)-3-(4-oxobutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoic acid
SMILESO=CCCC[C@@H]1[C@H](CSCCCCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C16H26O4S/c17-9-3-1-5-12-13(15-8-7-14(12)20-15)11-21-10-4-2-6-16(18)19/h9,12-15H,1-8,10-11H2,(H,18,19)/t12-,13+,14-,15+/m1/s1
InChIKeyOWJNIXZYGSQTSH-BARDWOONSA-N
MW314.45 g/mol
LogP3.14
Rot. Bonds11

About 5-[[(1S,2S,3R,4R)-3-(4-oxobutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoic acid

5-[[(1S,2S,3R,4R)-3-(4-oxobutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoic acid (PubChem CID 18599967) has the molecular formula C16H26O4S and a molecular weight of 314.45 g/mol. Its IUPAC name is 5-[[(1S,2S,3R,4R)-3-(4-oxobutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoic acid.

Molecular Properties

Compound Name5-[[(1S,2S,3R,4R)-3-(4-oxobutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoic acid
PubChem CID18599967
Molecular FormulaC16H26O4S
Molecular Weight314.45 g/mol
Exact Mass314.16
IUPAC Name5-[[(1S,2S,3R,4R)-3-(4-oxobutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoic acid
SMILESO=CCCC[C@@H]1[C@H](CSCCCCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C16H26O4S/c17-9-3-1-5-12-13(15-8-7-14(12)20-15)11-21-10-4-2-6-16(18)19/h9,12-15H,1-8,10-11H2,(H,18,19)/t12-,13+,14-,15+/m1/s1
InChIKeyOWJNIXZYGSQTSH-BARDWOONSA-N
XLogP3.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2S,3R,4R)-3-(4-oxobutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoic acid?
The IUPAC name of 5-[[(1S,2S,3R,4R)-3-(4-oxobutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoic acid (CID 18599967) is 5-[[(1S,2S,3R,4R)-3-(4-oxobutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoic acid.
What is the SMILES notation for 5-[[(1S,2S,3R,4R)-3-(4-oxobutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoic acid?
The canonical SMILES for 5-[[(1S,2S,3R,4R)-3-(4-oxobutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoic acid is O=CCCC[C@@H]1[C@H](CSCCCCC(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 5-[[(1S,2S,3R,4R)-3-(4-oxobutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoic acid?
The InChIKey is OWJNIXZYGSQTSH-BARDWOONSA-N. The full InChI is InChI=1S/C16H26O4S/c17-9-3-1-5-12-13(15-8-7-14(12)20-15)11-21-10-4-2-6-16(18)19/h9,12-15H,1-8,10-11H2,(H,18,19)/t12-,13+,14-,15+/m1/s1.
What are the key properties of 5-[[(1S,2S,3R,4R)-3-(4-oxobutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoic acid?
5-[[(1S,2S,3R,4R)-3-(4-oxobutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoic acid has a molecular weight of 314.45 g/mol, XLogP of 3.14, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2S,3R,4R)-3-(4-oxobutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoic acid is sourced from PubChem (CID 18599967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).